Enhanced hydrophobicity of fluorinated lipid bilayer: A molecular dynamics study

Hiroaki Saito, Wataru Shinoda, Masuhiro Mikami

Research output: Contribution to journalArticlepeer-review

14 Citations (Scopus)


A molecular dynamics simulation of a partially fluorinated phospholipid bilayer has been carried out to understand the effects of fluorination of the hydrophobic chains on the structure and water permeability across the membrane. Fluorocarbon chains typically have an all-trans conformation, showing a highly ordered structure in the membrane core compared to ordinary hydrocarbon chains. The free energy profiles of water across the bilayers were successfully estimated by a revised cavity insertion Widom method. The fluorinated bilayer showed a higher free energy barrier than an ordinary nonfluorinated lipid bilayer by about 1.2 kcal/mol, suggesting a lower water permeability of the fluorinated bilayer membrane. A cavity distribution analysis elucidated the reduced free volume in the fluorinated membrane due to the neatly packed chains, which should account for the higher free energy barrier.

Original languageEnglish
Pages (from-to)11305-11309
Number of pages5
JournalJournal of Physical Chemistry B
Issue number36
Publication statusPublished - Sept 11 2008
Externally publishedYes

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry


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